Cycloaltilisin 6
PubChem CID: 10190977
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| Compound Synonyms | cycloaltilisin 6, CHEMBL508746, 1-(2,4-dihydroxyphenyl)-3-[5-[2-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one, 1-(2,4-dihydroxyphenyl)-3-(5-(2-(3-(2,4-dihydroxyphenyl)-3-oxopropyl)-3-((2E)-3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl)-2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl)propan-1-one, BDBM50260286, 432041-06-0 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P43235 |
| Iupac Name | 1-(2,4-dihydroxyphenyl)-3-[5-[2-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT3595 |
| Xlogp | 12.5 |
| Molecular Formula | C50H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHDBRCJCCXGBOF-GCFMLEDASA-N |
| Fcsp3 | 0.32 |
| Logs | -0.975 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.762 |
| Compound Name | Cycloaltilisin 6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 818.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 819.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.8474248 |
| Inchi | InChI=1S/C50H58O10/c1-29(2)9-7-11-31(5)13-18-36-33(15-23-43(53)39-20-16-34(51)26-45(39)55)25-42(50(60)49(36)59)41-28-47(57)48(58)38(19-14-32(6)12-8-10-30(3)4)37(41)22-24-44(54)40-21-17-35(52)27-46(40)56/h9-10,13-14,16-17,20-21,25-28,51-52,55-60H,7-8,11-12,15,18-19,22-24H2,1-6H3/b31-13+,32-14+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C(C=C1CCC(=O)C2=C(C=C(C=C2)O)O)C3=CC(=C(C(=C3CCC(=O)C4=C(C=C(C=C4)O)O)C/C=C(\C)/CCC=C(C)C)O)O)O)O)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all